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采用基于密度泛函理论的第一性原理平面波超软赝式方法,详细研究了本征Zn O和Co掺杂Zn O的电子结构和光学性质.计算结果表明,Co掺入Zn O后,Co的大部分3d电子位于费米能级附近,O的2p轨道电子发生分裂,并进入费米能级与Co的3d电子发生杂化,价带电子向低能级端移动,带隙变大,但随掺杂浓度的增大这种现象并不明显.另外Zn O掺Co后,由于Co的3d电子的引入,使得吸收谱中出现新的吸收峰,并发生蓝移现象,这与实验得到的结果相一致;静态介电常数明显增大,但随掺杂浓度的增大基本保持不变.
The first-principle plane-wave super-soft pseudopotential method based on density functional theory (DFT) is used to study the electronic structure and optical properties of intrinsic Zn O and Co doped Zn O. The results show that the Co Most of the 3d electrons are located near the Fermi level and the 2p orbital electrons of O are split and enter into hybridization with the 3d electrons of the Fermi level and Co. The valence band electrons move to the lower energy level, and the bandgap becomes larger, but With the increase of doping concentration, this phenomenon is not obvious. In addition Zn doped with Co, due to the introduction of 3d 3d electrons, making the absorption spectrum of new absorption peaks appear, and the blue shift occurs, which is experimentally obtained The results are consistent; static dielectric constant increased significantly, but with the doping concentration increases remained basically unchanged.